title: Comparison of the incremental and hierarchical methods for crystalline neon.
abstract: We present a critical comparison of the incremental and hierarchical methods for the evaluation of the static cohesive energy of crystalline neon. Both of these schemes make it possible to apply the methods of molecular electronic structure theory to crystalline solids, offering a systematically improvable alternative to density functional theory. Results from both methods are compared with previous theoretical and experimental studies of solid neon and potential sources of error are discussed. We explore the similarities of the two methods and demonstrate how they may be used in tandem to study crystalline solids.
authors.affiliation: Centre for Computational Chemistry, School of Chemistry, University of Bristol, BS8 1TS, UK.
authors.forename: S J
authors.initials: SJ
authors.lastname: Nolan
authors.forename: P J
authors.initials: PJ
authors.lastname: Bygrave
authors.forename: N L
authors.initials: NL
authors.lastname: Allan
authors.forename: F R
authors.initials: FR
authors.lastname: Manby
mesh_terms: D003460:Crystallization; D008432:Mathematical Computing; D008958:Models, Molecular; D015394:Molecular Structure; D009356:Neon / Q000737:chemistry*
chemical_list: D009356:Neon